methyl 2-amino-5-(2-methylpropyl)-1,3-oxazole-4-carboxylate

• ChemBase ID: 290577
• Molecular Formular: C9H14N2O3
• Molecular Mass: 198.21906
• Monoisotopic Mass: 198.10044232
• SMILES: O=C(c1c(CC(C)C)oc(N)n1)OC
• Canonical SMILES: COC(=O)c1nc(oc1CC(C)C)N
• InChI: InChI=1S/C9H14N2O3/c1-5(2)4-6-7(8(12)13-3)11-9(10)14-6/h5H,4H2,1-3H3,(H2,10,11)
• InChIKey: KECSMYUQFANTDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-5-(2-methylpropyl)-1,3-oxazole-4-carboxylate
• IUPAC Traditional name: methyl 2-amino-5-(2-methylpropyl)-1,3-oxazole-4-carboxylate
• Synonyms: Methyl 2-amino-5-isobutyloxazole-4-carboxylate

Database IDs

• CAS Number: 1072944-88-7
• PubChem SID: 180676108
• PubChem CID: 46739178

CALCULATED PROPERTIES

• Acid pKa: 14.397044
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6134521
• LogD (pH = 7.4): 1.6134598
• Log P: 1.41346
• Molar Refractivity: 51.4177 cm^3
• Polarizability: 19.250341 Å^3
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%